CAS RN: 1421373-99-0
AZ 7550
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6 package records0 with current stock1 grade group
- Product code: starshine_CAS1421373-99-0
- Purity/Analytical Methods: >99.0%
1421373-99-0 / N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
Basic Information
CAS
1421373-99-0
Multi CAS
No
Molecular Formula
C27H31N7O2
Molecular Weight
485.600000
Exact Mass
485.253923
SMILES
CNCCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C)OC
InChI
InChI=1S/C27H31N7O2/c1-6-26(35)30-21-15-22(25(36-5)16-24(21)33(3)14-13-28-2)32-27-29-12-11-20(31-27)19-17-34(4)23-10-8-7-9-18(19)23/h6-12,15-17,28H,1,13-14H2,2-5H3,(H,30,35)(H,29,31,32)
InChIKey
ZROCWKZRGJYPTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
21
Fraction Csp3
0.22
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
3
Molar refractivity
146.25
TPSA
96.34
LogP / Solubility
WLOGP
4.17
MLOGP
3.7
XLogP3
3.3
Consensus LogP
3.72
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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